N-[(3S,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 447322
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cnc(cc2)C)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C1CCCC1)NC(=O)c1ccc(nc1)C)CC
• InChI: InChI=1S/C21H32N4O2/c1-4-24(5-2)21(27)19-12-17(14-25(19)18-8-6-7-9-18)23-20(26)16-11-10-15(3)22-13-16/h10-11,13,17-19H,4-9,12,14H2,1-3H3,(H,23,26)/t17-,19-/m0/s1
• InChIKey: RBULGIGRMYLEGR-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-{(3S,5S)-1-cyclopentyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.233737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9867844
• LogD (pH = 7.4): 0.76601845
• Log P: 1.3267732
• 摩尔折射率: 106.4093 cm^3
• 极化性: 41.089645 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.53
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6